6-{4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 455297
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(C(=O)c2[nH]c(=O)ccc2)CC1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C18H18N6O2/c25-17-5-1-4-15(20-17)18(26)23-9-6-14(7-10-23)24-12-16(21-22-24)13-3-2-8-19-11-13/h1-5,8,11-12,14H,6-7,9-10H2,(H,20,25)
• InChIKey: KPRLUKOGMDMVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-{4-[4-(pyridin-3-yl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 6-{[4-(4-pyridin-3-yl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.568514
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.057238262
• LogD (pH = 7.4): -0.045617443
• Log P: -0.04283213
• Molar Refractivity: 108.3549 cm^3
• Polarizability: 37.0574 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.5
• LOG S: -1.78
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4